CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191466 (105268)

Formula C₃₃H₃₆N₂O₆

MW 556.66

InChIKey MCEKBNRLKGLRNJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 83

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.64

logP 4.8597

PSA 77.54

MR 162.863

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.87912

PM7_Total_Energy_ev -6680.8353

PM7_Electronic_Energy_ev -67521.48213

PM7_Dipole_Debye 2.82112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.702

PM7_LUMO_Energy_ev -0.354

PM7_COSMO_Area_square_ang 543.88

PM7_COSMO_Volue_cubic_ang 678.64

PM7_Electron_Affinity_ev 0.354

PM7_Ionization_Energy_ev 8.702

PM7_Energy_Gap_ev 8.348

PM7_Global_Hardness_ev 4.174

PM7_Global_Softness_ev 0.23957834211787254

PM7_Chemical_Potential_ev -4.528

PM7_Electronigativity_ev 4.528

PM7_Back_Donation_Energy_ev -1.0435

PM7_Electrophilicity_ev 2.4560114997604217

OPENEYE_Name [(1~{R},2~{R},3~{R},4~{R})-2,3-bis[(~{E})-2-(1,3-benzodioxol-5-yl)vinyl]-4-(pyrrolidine-1-carbonyl)cyclobutyl]-(1-piperidyl)methanone

SMILES c1cc2c(cc1C=CC3C(C(C3C(=O)N4CCCCC4)C(=O)N5CCCC5)C=Cc6ccc7c(c6)OCO7)OCO2

Canonical_SMILES O=C([C@@H]1[C@H](/C=C/c2ccc3c(c2)OCO3)[C@H]([C@H]1C(=O)N1CCCC1)/C=C/c1ccc2c(c1)OCO2)N1CCCCC1

InChI 1/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2

InChI_3D 1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2/b10-6+,11-7+/t24-,25-,30-,31-/m1/s1

AuxInfo 1/0/N:19,20,21,22,23,13,14,1,2,15,16,3,4,24,25,26,27,5,6,28,29,7,8,30,31,9,10,11,12,32,33,17,18,34,35,36,37,38,39,40,41/E:(2,3)(4,5)(14,15)(16,17)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;;;;s19;s19;;s22;s20;s21;s22;s23;;;s15;s16s30;s17s30;s18s31s32;s17s24s25;s18s26s27;d17;d18;s9s28;s10s29;s11s28;s12s29;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;/rC:5.1128,1.6274,0;3.615,8.2572,0;5.6195,.7587,0;4.4837,8.7639,0;3.6079,.7615,0;4.4809,6.7523,0;4.1071,1.6288,0;3.6136,7.2514,0;5.1104,-.1086,0;5.351,8.2548,0;4.1033,-.1072,0;5.3496,7.2477,0;3.6071,2.4949,0;2.7476,6.7514,0;2.6071,2.4949,0;2.7476,5.7514,0;0,3.0104,0;-.509,5.892,0;;-.8675,.4975,0;.8675,.4975,0;-3.0508,6.3951,0;-3.0523,5.3936,0;-.8675,1.5027,0;.8675,1.5027,0;-2.0985,6.7002,0;-2.101,5.0804,0;4.6046,-1.6577,0;6.9001,7.749,0;1.7321,4.0104,0;1.2321,4.8764,0;.866,3.5104,0;.366,4.3764,0;0,2.0104,0;-1.509,5.892,0;-.866,3.5104,0;-.009,6.758,0;5.4201,-1.0668,0;6.3093,8.5645,0;3.7907,-1.0645,0;6.307,6.9351,0;5.3622,2.0608,0;3.1816,8.5066,0;6.1195,.758,0;4.4844,9.2639,0;3.1079,.7625,0;4.4799,6.2523,0;3.8571,2.9279,0;2.3146,7.0014,0;2.3571,2.0618,0;3.1806,5.5014,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-3.5482,6.3441,0;-3.1532,6.8845,0;-3.1578,4.9049,0;-3.5495,5.4471,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.3009,7.1574,0;-1.6655,6.9501,0;-1.6687,4.8293,0;-2.3059,4.6243,0;4.9387,-2.0297,0;4.2696,-2.0288,0;7.2721,8.0831,0;7.2712,7.4139,0;2.1651,4.2604,0;.9821,5.3094,0;1.116,3.0774,0;-.067,4.1264,0;

Duplicates ChEBI191466

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191466.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191466.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191466.sdf

Formula	C₃₃H₃₆N₂O₆
MW	556.66
InChIKey	MCEKBNRLKGLRNJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	83
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.64
logP	4.8597
PSA	77.54
MR	162.863
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.87912
PM7_Total_Energy_ev	-6680.8353
PM7_Electronic_Energy_ev	-67521.48213
PM7_Dipole_Debye	2.82112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.702
PM7_LUMO_Energy_ev	-0.354
PM7_COSMO_Area_square_ang	543.88
PM7_COSMO_Volue_cubic_ang	678.64
PM7_Electron_Affinity_ev	0.354
PM7_Ionization_Energy_ev	8.702
PM7_Energy_Gap_ev	8.348
PM7_Global_Hardness_ev	4.174
PM7_Global_Softness_ev	0.23957834211787254
PM7_Chemical_Potential_ev	-4.528
PM7_Electronigativity_ev	4.528
PM7_Back_Donation_Energy_ev	-1.0435
PM7_Electrophilicity_ev	2.4560114997604217
OPENEYE_Name	[(1~{R},2~{R},3~{R},4~{R})-2,3-bis[(~{E})-2-(1,3-benzodioxol-5-yl)vinyl]-4-(pyrrolidine-1-carbonyl)cyclobutyl]-(1-piperidyl)methanone
SMILES	c1cc2c(cc1C=CC3C(C(C3C(=O)N4CCCCC4)C(=O)N5CCCC5)C=Cc6ccc7c(c6)OCO7)OCO2
Canonical_SMILES	O=C([C@@H]1[C@H](/C=C/c2ccc3c(c2)OCO3)[C@H]([C@H]1C(=O)N1CCCC1)/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChI	1/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2
InChI_3D	1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2/b10-6+,11-7+/t24-,25-,30-,31-/m1/s1
AuxInfo	1/0/N:19,20,21,22,23,13,14,1,2,15,16,3,4,24,25,26,27,5,6,28,29,7,8,30,31,9,10,11,12,32,33,17,18,34,35,36,37,38,39,40,41/E:(2,3)(4,5)(14,15)(16,17)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;;;;s19;s19;;s22;s20;s21;s22;s23;;;s15;s16s30;s17s30;s18s31s32;s17s24s25;s18s26s27;d17;d18;s9s28;s10s29;s11s28;s12s29;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;/rC:5.1128,1.6274,0;3.615,8.2572,0;5.6195,.7587,0;4.4837,8.7639,0;3.6079,.7615,0;4.4809,6.7523,0;4.1071,1.6288,0;3.6136,7.2514,0;5.1104,-.1086,0;5.351,8.2548,0;4.1033,-.1072,0;5.3496,7.2477,0;3.6071,2.4949,0;2.7476,6.7514,0;2.6071,2.4949,0;2.7476,5.7514,0;0,3.0104,0;-.509,5.892,0;;-.8675,.4975,0;.8675,.4975,0;-3.0508,6.3951,0;-3.0523,5.3936,0;-.8675,1.5027,0;.8675,1.5027,0;-2.0985,6.7002,0;-2.101,5.0804,0;4.6046,-1.6577,0;6.9001,7.749,0;1.7321,4.0104,0;1.2321,4.8764,0;.866,3.5104,0;.366,4.3764,0;0,2.0104,0;-1.509,5.892,0;-.866,3.5104,0;-.009,6.758,0;5.4201,-1.0668,0;6.3093,8.5645,0;3.7907,-1.0645,0;6.307,6.9351,0;5.3622,2.0608,0;3.1816,8.5066,0;6.1195,.758,0;4.4844,9.2639,0;3.1079,.7625,0;4.4799,6.2523,0;3.8571,2.9279,0;2.3146,7.0014,0;2.3571,2.0618,0;3.1806,5.5014,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-3.5482,6.3441,0;-3.1532,6.8845,0;-3.1578,4.9049,0;-3.5495,5.4471,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.3009,7.1574,0;-1.6655,6.9501,0;-1.6687,4.8293,0;-2.3059,4.6243,0;4.9387,-2.0297,0;4.2696,-2.0288,0;7.2721,8.0831,0;7.2712,7.4139,0;2.1651,4.2604,0;.9821,5.3094,0;1.116,3.0774,0;-.067,4.1264,0;
Duplicates	ChEBI191466
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191466.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191466.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191466.sdf